1-cyclopentyl-4-[4-(piperidin-3-ylmethyl)benzoyl]-1,4-diazepane

• ChemBase编号: 439993
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O/c27-23(26-14-4-13-25(15-16-26)22-6-1-2-7-22)21-10-8-19(9-11-21)17-20-5-3-12-24-18-20/h8-11,20,22,24H,1-7,12-18H2
• InChIKey: SCNYYUVZLFQXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(piperidin-3-ylmethyl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-[4-(piperidin-3-ylmethyl)benzoyl]-1,4-diazepane
• 别名: 1-cyclopentyl-4-[4-(3-piperidinylmethyl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2078993
• LogD (pH = 7.4): -1.0009376
• Log P: 3.1606066
• 摩尔折射率: 112.2035 cm^3
• 极化性: 43.42927 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4